Details

Autor(en) / Beteiligte

• Ciesler, Matthew
• West, Damien
• Zhang, Shengbai

Titel

Ligand-Assisted Charge-Transfer Mechanism: The Case of CdSe/Cysteine/MoS 2 Heterostructures

Ist Teil von

• The journal of physical chemistry letters, 2021-12, Vol.12 (51), p.12329-12335

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Molecular linkers, such as cysteine, are used to stabilize colloidal quantum dots (QDs) and anchor them. Despite the typically large molecular HOMO/LUMO gap of linkers, they can increase the quantum yield and provide an effective charge-transfer channel. Through first-principles calculations, we investigate the ligand binding and the implications for charge transfer using a prototypical CdSe-Cysteine-MoS three-way heterostructure. We find that the deprotonated ligand interacts with both sides of the heterostructure, which allows for successful self-passivation of the cysteine ligand molecule and the formation of dative bonds with a greatly reduced molecular gap compared with the gas phase. This leads to the formation of a charge-transfer state that is delocalized across the ligand and can directly assist electron transfer from the conduction band of colloidal CdSe QDs to the underlying MoS substrate, which is a mechanism that could extend far beyond 0D-2D hybrid systems.